NP-MRD: Showing NP-Card for Versisponic acid D (NP0003489)

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Record Information

Version

1.0

Created at

2020-12-09 00:43:27 UTC

Updated at

2021-07-15 16:46:32 UTC

NP-MRD ID

NP0003489

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Versisponic acid D

Provided By

NPAtlas

Description

Versisponic acid D is found in Laetiporus sulphureus and Laetiporus versisporus. It was first documented in 2000 (PMID: 11045442). Based on a literature review very few articles have been published on (2R)-2-[(2S,5S,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]Heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012117093D          

 90 93  0  0  0  0            999 V2000
    4.8463    3.1494    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    2.3112    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    1.0747    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7273    0.9846    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3456   -0.3034   -0.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9584   -1.4201    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310   -1.2908    1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -2.6949   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.4099   -1.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6837   -1.7087   -1.7619 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2361   -2.1012   -1.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3867   -2.7418   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -4.0138   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -4.5390   -3.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -4.6987   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -0.7485   -1.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3989    0.0506   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.7353   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    0.0580    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.9402    1.2373 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4532    1.0603    0.3685 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8293   -0.2809   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8359   -1.2277    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    0.0345    1.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2942   -1.2877    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.1229    2.2889 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1756    2.2585    1.6540 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.5714    1.7030    1.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9784    1.1664    2.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    0.5970    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0963    1.1889   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -0.4727    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.1540    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0701   -1.1112   -0.6637 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6843   -1.6031   -0.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1646    2.6343    0.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7925    2.8238   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    1.5368    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    2.9255    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    4.0676    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.2469    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    1.1534   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.8568   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    0.9535    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.2344   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -2.7859   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    0.3789   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -1.6135   -2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.5627   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -2.7741   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -4.3190   -3.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -4.0464   -4.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -5.6469   -3.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    0.0391   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -0.3994   -3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160    1.0936   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    2.0099    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.5747    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.8239   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    1.5477    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -2.0421    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -1.7190    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.6910    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.8281    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -1.1419    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.9756    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    1.4634    2.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    0.7280    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    3.1182    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    2.5636    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454    2.5304    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580    1.9040    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    1.6659   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819    0.3055   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508    1.8433   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663   -0.7766    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929    0.0080    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354   -1.3245    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    0.9496   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -0.9308   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -1.9577   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -2.6382   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -1.7351   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    3.5556    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213    3.5374   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    1.8574   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339    3.2069   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    0.9089    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570    1.9559    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    0.9095    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 11 16  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 22  9  1  0  0  0  0
 33 24  1  0  0  0  0
 22 16  1  0  0  0  0
 35 18  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  6  0  0  0
  8 46  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  1  0  0  0
 14 51  1  0  0  0  0
 14 52  1  0  0  0  0
 14 53  1  0  0  0  0
 17 54  1  0  0  0  0
 17 55  1  0  0  0  0
 17 56  1  0  0  0  0
 20 57  1  0  0  0  0
 20 58  1  0  0  0  0
 21 59  1  0  0  0  0
 21 60  1  0  0  0  0
 23 61  1  0  0  0  0
 23 62  1  0  0  0  0
 23 63  1  0  0  0  0
 25 64  1  0  0  0  0
 25 65  1  0  0  0  0
 25 66  1  0  0  0  0
 26 67  1  0  0  0  0
 26 68  1  0  0  0  0
 27 69  1  0  0  0  0
 27 70  1  0  0  0  0
 28 71  1  6  0  0  0
 29 72  1  0  0  0  0
 31 73  1  0  0  0  0
 31 74  1  0  0  0  0
 31 75  1  0  0  0  0
 32 76  1  0  0  0  0
 32 77  1  0  0  0  0
 32 78  1  0  0  0  0
 33 79  1  6  0  0  0
 34 80  1  0  0  0  0
 34 81  1  0  0  0  0
 35 82  1  0  0  0  0
 35 83  1  0  0  0  0
 36 84  1  1  0  0  0
 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
    4.8463    3.1494    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    2.3112    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    1.0747    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    0.9846    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.3034   -0.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9584   -1.4201    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310   -1.2908    1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -2.6949   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.4099   -1.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6837   -1.7087   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -2.1012   -1.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3867   -2.7418   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -4.0138   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -4.5390   -3.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -4.6987   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -0.7485   -1.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3989    0.0506   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.7353   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    0.0580    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.9402    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.0603    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.2809   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8359   -1.2277    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    0.0345    1.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2942   -1.2877    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.1229    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    2.2585    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    1.7030    1.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9784    1.1664    2.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    0.5970    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0963    1.1889   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -0.4727    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.1540    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0701   -1.1112   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -1.6031   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    2.6343    0.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7925    2.8238   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    1.5368    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    2.9255    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    4.0676    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.2469    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    1.1534   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.8568   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    0.9535    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.2344   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -2.7859   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    0.3789   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -1.6135   -2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.5627   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -2.7741   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -4.3190   -3.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -4.0464   -4.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -5.6469   -3.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    0.0391   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -0.3994   -3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160    1.0936   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    2.0099    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.5747    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.8239   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    1.5477    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -2.0421    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -1.7190    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.6910    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.8281    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -1.1419    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.9756    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    1.4634    2.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    0.7280    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    3.1182    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5354   -1.3245    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    0.9496   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -0.9308   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -1.9577   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -2.6382   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -1.7351   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    3.5556    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213    3.5374   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    1.8574   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339    3.2069   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    0.9089    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570    1.9559    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    0.9095    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  6
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 22  9  1  0
 33 24  1  0
 22 16  1  0
 35 18  1  0
  1 39  1  0
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  4 44  1  0
  5 45  1  6
  8 46  1  0
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 17 54  1  0
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 25 65  1  0
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 33 79  1  6
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 36 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END


  Mrv1652307012117093D          

 90 93  0  0  0  0            999 V2000
    4.8463    3.1494    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    2.3112    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    1.0747    0.0207 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7273    0.9846    0.0708 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3456   -0.3034   -0.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
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    4.3310   -1.2908    1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -2.6949   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.4099   -1.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
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    5.7722    0.2469    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3584    1.8568   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9667   -0.2344   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -2.7859   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6075   -1.7351   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 30 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
  2 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 22  9  1  0  0  0  0
 33 24  1  0  0  0  0
 22 16  1  0  0  0  0
 35 18  1  0  0  0  0
  1 39  1  0  0  0  0
  1 40  1  0  0  0  0
  3 41  1  0  0  0  0
  3 42  1  0  0  0  0
  4 43  1  0  0  0  0
  4 44  1  0  0  0  0
  5 45  1  6  0  0  0
  8 46  1  0  0  0  0
  9 47  1  6  0  0  0
 10 48  1  0  0  0  0
 10 49  1  0  0  0  0
 11 50  1  1  0  0  0
 14 51  1  0  0  0  0
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 14 53  1  0  0  0  0
 17 54  1  0  0  0  0
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 21 60  1  0  0  0  0
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 28 71  1  6  0  0  0
 29 72  1  0  0  0  0
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 35 83  1  0  0  0  0
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 37 85  1  0  0  0  0
 37 86  1  0  0  0  0
 37 87  1  0  0  0  0
 38 88  1  0  0  0  0
 38 89  1  0  0  0  0
 38 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003489

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)[C@]([H])(C([H])([H])C([H])([H])C(=C([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])C([H])([H])[C@]([H])(OC(=O)C([H])([H])[H])[C@]2(C3=C(C([H])([H])C([H])([H])[C@]12C([H])([H])[H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]([H])(O[H])C(C([H])([H])[H])(C([H])([H])[H])[C@]1([H])C([H])([H])C3([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)25-18-28(38-21(4)34)33(9)24-12-13-26-30(5,6)27(35)15-16-31(26,7)23(24)14-17-32(25,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26+,27+,28+,31-,32-,33-/m1/s1

> <INCHI_KEY>
RJOPQRPLBQGRDI-BSPVNXNHSA-N

> <FORMULA>
C33H52O5

> <MOLECULAR_WEIGHT>
528.774

> <EXACT_MASS>
528.381474774

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
62.63504832673138

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <ALOGPS_LOGP>
6.30

> <JCHEM_LOGP>
6.197665047999999

> <ALOGPS_LOGS>
-5.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.553786825956355

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.6746758849163825

> <JCHEM_PKA_STRONGEST_BASIC>
-0.806974799405573

> <JCHEM_POLAR_SURFACE_AREA>
83.83

> <JCHEM_REFRACTIVITY>
150.37910000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.58e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 93  0  0  0  0  0  0  0  0999 V2000
    4.8463    3.1494    1.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7176    2.3112    0.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2360    1.0747    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7273    0.9846    0.0708 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3456   -0.3034   -0.6453 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9584   -1.4201    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3310   -1.2908    1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1960   -2.6949   -0.3886 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9609   -0.4099   -1.0542 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6837   -1.7087   -1.7619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2361   -2.1012   -1.3948 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3867   -2.7418   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8811   -4.0138   -2.4673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5146   -4.5390   -3.7034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7894   -4.6987   -1.4347 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3090   -0.7485   -1.0466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3989    0.0506   -2.3118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6131   -0.7353   -0.3932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8148    0.0580    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8071    0.9402    1.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4532    1.0603    0.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8293   -0.2809   -0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8359   -1.2277    1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1757    0.0345    1.2772 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2942   -1.2877    2.0059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3723    1.1229    2.2889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1756    2.2585    1.6540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5714    1.7030    1.4594 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9784    1.1664    2.6665 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5007    0.5970    0.4397 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.0963    1.1889   -0.8522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4689   -0.4727    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1345    0.1540    0.1178 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0701   -1.1112   -0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -1.6031   -0.9167 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1646    2.6343    0.7915 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7925    2.8238   -0.5714 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8885    1.5368    1.5475 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7927    2.9255    1.1560 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1632    4.0676    1.7236 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7722    0.2469    0.4871 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897    1.1534   -1.0859 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3584    1.8568   -0.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4498    0.9535    1.1385 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9667   -0.2344   -1.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9671   -2.7859   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475    0.3789   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7697   -1.6135   -2.8704 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2772   -2.5627   -1.4815 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2615   -2.7741   -0.5386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6101   -4.3190   -3.7396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0933   -4.0464   -4.6166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4264   -5.6469   -3.7598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    0.0391   -2.6616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1628   -0.3994   -3.1651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1160    1.0936   -2.2560 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1558    2.0099    1.3467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5476    0.5747    2.2511 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2424    1.8239   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1737    1.5477    1.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5741   -2.0421    0.9475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1501   -1.7190    1.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313   -0.6910    2.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2173   -1.8281    1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2535   -1.1419    3.1272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4507   -1.9756    1.7900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4747    1.4634    2.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0524    0.7280    3.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1918    3.1182    2.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7922    2.5636    0.6828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2454    2.5304    1.1538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2580    1.9040    3.2679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2908    1.6659   -1.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4819    0.3055   -1.4257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9508    1.8433   -0.6362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3663   -0.7766    1.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4929    0.0080    0.8109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5354   -1.3245    0.1575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6868    0.9496   -0.5553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6608   -0.9308   -1.6121 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6302   -1.9577   -0.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5108   -2.6382   -0.5142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6075   -1.7351   -2.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2814    3.5556    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6213    3.5374   -0.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2259    1.8574   -0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0339    3.2069   -1.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4983    0.9089    0.8674 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5570    1.9559    2.3315 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1402    0.9095    2.0722 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  5  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  1  6
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  1
 19 24  1  0
 24 25  1  1
 24 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 30 31  1  6
 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 22  9  1  0
 33 24  1  0
 22 16  1  0
 35 18  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
  5 45  1  6
  8 46  1  0
  9 47  1  6
 10 48  1  0
 10 49  1  0
 11 50  1  1
 14 51  1  0
 14 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  6
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       4.846   3.149   1.221  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.718   2.311   0.694  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.236   1.075   0.021  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.727   0.985   0.071  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.346  -0.303  -0.645  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.958  -1.420   0.105  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.331  -1.291   1.322  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.196  -2.695  -0.389  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.961  -0.410  -1.054  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.684  -1.709  -1.762  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.236  -2.101  -1.395  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.387  -2.742  -2.470  0.00  0.00           O+0
HETATM   13  C   UNK     0      -0.881  -4.014  -2.467  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.515  -4.539  -3.703  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.789  -4.699  -1.435  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.309  -0.749  -1.047  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.399   0.051  -2.312  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.613  -0.735  -0.393  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.815   0.058   0.658  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.807   0.940   1.237  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.453   1.060   0.369  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.829  -0.281  -0.118  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.836  -1.228   1.044  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.176   0.035   1.277  0.00  0.00           C+0
HETATM   25  C   UNK     0      -3.294  -1.288   2.006  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.372   1.123   2.289  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.176   2.259   1.654  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.571   1.703   1.459  0.00  0.00           C+0
HETATM   29  O   UNK     0      -5.978   1.166   2.667  0.00  0.00           O+0
HETATM   30  C   UNK     0      -5.501   0.597   0.440  0.00  0.00           C+0
HETATM   31  C   UNK     0      -6.096   1.189  -0.852  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.469  -0.473   0.865  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.135   0.154   0.118  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.070  -1.111  -0.664  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.684  -1.603  -0.917  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.165   2.634   0.792  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.793   2.824  -0.571  0.00  0.00           C+0
HETATM   38  C   UNK     0       7.888   1.537   1.548  0.00  0.00           C+0
HETATM   39  H   UNK     0       3.793   2.926   1.156  0.00  0.00           H+0
HETATM   40  H   UNK     0       5.163   4.068   1.724  0.00  0.00           H+0
HETATM   41  H   UNK     0       5.772   0.247   0.487  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.490   1.153  -1.086  0.00  0.00           H+0
HETATM   43  H   UNK     0       3.358   1.857  -0.495  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.450   0.954   1.139  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.967  -0.234  -1.595  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.967  -2.786  -1.053  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.748   0.379  -1.853  0.00  0.00           H+0
HETATM   48  H   UNK     0       1.770  -1.613  -2.870  0.00  0.00           H+0
HETATM   49  H   UNK     0       2.277  -2.563  -1.482  0.00  0.00           H+0
HETATM   50  H   UNK     0       0.262  -2.774  -0.539  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.610  -4.319  -3.740  0.00  0.00           H+0
HETATM   52  H   UNK     0      -1.093  -4.046  -4.617  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.426  -5.647  -3.760  0.00  0.00           H+0
HETATM   54  H   UNK     0      -1.474   0.039  -2.662  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.163  -0.399  -3.165  0.00  0.00           H+0
HETATM   56  H   UNK     0      -0.116   1.094  -2.256  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.156   2.010   1.347  0.00  0.00           H+0
HETATM   58  H   UNK     0      -0.548   0.575   2.251  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.242   1.824  -0.405  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.174   1.548   1.056  0.00  0.00           H+0
HETATM   61  H   UNK     0       1.574  -2.042   0.948  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.150  -1.719   1.177  0.00  0.00           H+0
HETATM   63  H   UNK     0       1.031  -0.691   2.009  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.217  -1.828   1.813  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.253  -1.142   3.127  0.00  0.00           H+0
HETATM   66  H   UNK     0      -2.451  -1.976   1.790  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.475   1.463   2.796  0.00  0.00           H+0
HETATM   68  H   UNK     0      -4.052   0.728   3.103  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.192   3.118   2.364  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.792   2.564   0.683  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.245   2.530   1.154  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.258   1.904   3.268  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.291   1.666  -1.419  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.482   0.306  -1.426  0.00  0.00           H+0
HETATM   75  H   UNK     0      -6.951   1.843  -0.636  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.366  -0.777   1.922  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.493   0.008   0.811  0.00  0.00           H+0
HETATM   78  H   UNK     0      -6.535  -1.325   0.158  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.687   0.950  -0.555  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.661  -0.931  -1.612  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.630  -1.958  -0.176  0.00  0.00           H+0
HETATM   82  H   UNK     0      -2.511  -2.638  -0.514  0.00  0.00           H+0
HETATM   83  H   UNK     0      -2.607  -1.735  -2.037  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.281   3.556   1.367  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.621   3.537  -0.453  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.226   1.857  -0.895  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.034   3.207  -1.282  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.498   0.909   0.867  0.00  0.00           H+0
HETATM   89  H   UNK     0       8.557   1.956   2.332  0.00  0.00           H+0
HETATM   90  H   UNK     0       7.140   0.910   2.072  0.00  0.00           H+0
CONECT    1    2   39   40                                                  
CONECT    2    1    3   36                                                  
CONECT    3    2    4   41   42                                             
CONECT    4    3    5   43   44                                             
CONECT    5    4    6    9   45                                             
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6   46                                                       
CONECT    9    5   10   22   47                                             
CONECT   10    9   11   48   49                                             
CONECT   11   10   12   16   50                                             
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13   51   52   53                                             
CONECT   15   13                                                            
CONECT   16   11   17   18   22                                             
CONECT   17   16   54   55   56                                             
CONECT   18   16   19   35                                                  
CONECT   19   18   20   24                                                  
CONECT   20   19   21   57   58                                             
CONECT   21   20   22   59   60                                             
CONECT   22   21   23    9   16                                             
CONECT   23   22   61   62   63                                             
CONECT   24   19   25   26   33                                             
CONECT   25   24   64   65   66                                             
CONECT   26   24   27   67   68                                             
CONECT   27   26   28   69   70                                             
CONECT   28   27   29   30   71                                             
CONECT   29   28   72                                                       
CONECT   30   28   31   32   33                                             
CONECT   31   30   73   74   75                                             
CONECT   32   30   76   77   78                                             
CONECT   33   30   34   24   79                                             
CONECT   34   33   35   80   81                                             
CONECT   35   34   18   82   83                                             
CONECT   36    2   37   38   84                                             
CONECT   37   36   85   86   87                                             
CONECT   38   36   88   89   90                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    3                                                            
CONECT   42    3                                                            
CONECT   43    4                                                            
CONECT   44    4                                                            
CONECT   45    5                                                            
CONECT   46    8                                                            
CONECT   47    9                                                            
CONECT   48   10                                                            
CONECT   49   10                                                            
CONECT   50   11                                                            
CONECT   51   14                                                            
CONECT   52   14                                                            
CONECT   53   14                                                            
CONECT   54   17                                                            
CONECT   55   17                                                            
CONECT   56   17                                                            
CONECT   57   20                                                            
CONECT   58   20                                                            
CONECT   59   21                                                            
CONECT   60   21                                                            
CONECT   61   23                                                            
CONECT   62   23                                                            
CONECT   63   23                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   25                                                            
CONECT   67   26                                                            
CONECT   68   26                                                            
CONECT   69   27                                                            
CONECT   70   27                                                            
CONECT   71   28                                                            
CONECT   72   29                                                            
CONECT   73   31                                                            
CONECT   74   31                                                            
CONECT   75   31                                                            
CONECT   76   32                                                            
CONECT   77   32                                                            
CONECT   78   32                                                            
CONECT   79   33                                                            
CONECT   80   34                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   36                                                            
CONECT   85   37                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   38                                                            
CONECT   90   38                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  186    0
END

RDKit          3D

90 93  0  0  0  0  0  0  0  0999 V2000
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  1  2  2  3
  2  3  1  0
  3  4  1  0
  4  5  1  0
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 24 26  1  0
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 28 30  1  0
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 30 32  1  0
 30 33  1  0
 33 34  1  0
 34 35  1  0
  2 36  1  0
 36 37  1  0
 36 38  1  0
 22  9  1  0
 33 24  1  0
 22 16  1  0
 35 18  1  0
  1 39  1  0
  1 40  1  0
  3 41  1  0
  3 42  1  0
  4 43  1  0
  4 44  1  0
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  8 46  1  0
  9 47  1  6
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 10 49  1  0
 11 50  1  1
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 14 52  1  0
 14 53  1  0
 17 54  1  0
 17 55  1  0
 17 56  1  0
 20 57  1  0
 20 58  1  0
 21 59  1  0
 21 60  1  0
 23 61  1  0
 23 62  1  0
 23 63  1  0
 25 64  1  0
 25 65  1  0
 25 66  1  0
 26 67  1  0
 26 68  1  0
 27 69  1  0
 27 70  1  0
 28 71  1  6
 29 72  1  0
 31 73  1  0
 31 74  1  0
 31 75  1  0
 32 76  1  0
 32 77  1  0
 32 78  1  0
 33 79  1  6
 34 80  1  0
 34 81  1  0
 35 82  1  0
 35 83  1  0
 36 84  1  1
 37 85  1  0
 37 86  1  0
 37 87  1  0
 38 88  1  0
 38 89  1  0
 38 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
(2R)-2-[(2S,5S,11R,12S,14R,15R)-12-(Acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0,.0,]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoate	Generator
Versisponate D	Generator

Chemical Formula

C₃₃H₅₂O₅

Average Mass

528.7740 Da

Monoisotopic Mass

528.38147 Da

IUPAC Name

(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

Traditional Name

(2R)-2-[(2S,5S,7R,11R,12S,14R,15R)-12-(acetyloxy)-5-hydroxy-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-1(10)-en-14-yl]-6-methyl-5-methylideneheptanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)C(=C)CC[C@H]([C@H]1C[C@H](OC(C)=O)[C@@]2(C)C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C(C)(C)C1CC3)C(O)=O

InChI Identifier

InChI=1S/C33H52O5/c1-19(2)20(3)10-11-22(29(36)37)25-18-28(38-21(4)34)33(9)24-12-13-26-30(5,6)27(35)15-16-31(26,7)23(24)14-17-32(25,33)8/h19,22,25-28,35H,3,10-18H2,1-2,4-9H3,(H,36,37)/t22-,25-,26?,27+,28+,31-,32-,33-/m1/s1

InChI Key

RJOPQRPLBQGRDI-BSPVNXNHSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Laetiporus sulphureus	LOTUS Database	35616633
Laetiporus versisporus	NPAtlas	11045442

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.3	ALOGPS
logP	6.2	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	4.67	ChemAxon
pKa (Strongest Basic)	-0.81	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	83.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	150.38 m³·mol⁻¹	ChemAxon
Polarizability	62.64 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010418

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78437500

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139585978

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yoshikawa K, Matsumoto K, Mine C, Bando S, Arihara S: Five lanostane triterpenoids and three saponins from the fruit body of Laetiporus versisporus. Chem Pharm Bull (Tokyo). 2000 Oct;48(10):1418-21. doi: 10.1248/cpb.48.1418. [PubMed:11045442 ]

Showing NP-Card for Versisponic acid D (NP0003489)

MOL for NP0003489 (Versisponic acid D)

3D MOL for NP0003489 (Versisponic acid D)

3D SDF for NP0003489 (Versisponic acid D)

3D-SDF for NP0003489 (Versisponic acid D)

PDB for NP0003489 (Versisponic acid D)

3D PDB for NP0003489 (Versisponic acid D)

SMILES for NP0003489 (Versisponic acid D)

INCHI for NP0003489 (Versisponic acid D)

Structure for NP0003489 (Versisponic acid D)

3D Structure for NP0003489 (Versisponic acid D)